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A New Empirical Potential Function and Its Application to Hydrogen Bonding

  • Kang, Young-Kee (Department of Chemistry, Korea Advanced Institute of Science) ;
  • Jhon, Mu-Shik (Department of Chemistry, Korea Advanced Institute of Science)
  • Published : 1981.03.30

Abstract

A new potential function based on spectroscopic results for diatomic molecules is presented and applied to the hydrogen bonding systems. The potential energy of interaction is supposed to have electrostatic, polarization, dispersion, repulsion and effective charge-transfer contributions. Estimates of the effective charge-transfer quantity have been made based on the average charge of the proton donor and the acceptor atoms. For dimers such as water, methanol, acetic acid and formic acid, the vibrational stretching frequencies and dimerization energies are calculated and dicussed in connection with Badger-Bauer rule.

Keywords

References

  1. The Hydrogen Bond v.I-III P. Schust(ed.);G. Zundel(ed.);C. Sandorfy(ed.)
  2. Hydrogen Bonding in Solids W. C. Hamilton;J. Ibers
  3. J. Chem. Phys. v.5 R. M. Badger;S. H. Bauer
  4. Theoret. Chim. Acta v.19 P. Schuster
  5. The Structure and Properties of Water D. Eisenberg;W. Kauzmann
  6. J. Phys. Chem. v.76 H. Ratajczak
  7. J. Chem. Phys. v.60 T. R. Dyke;J. S. Muenter
  8. J. Chem. Phys. v.41 C. C. Costain;G. P. Srivastava
  9. Trans. Faraday Soc. v.47 J. S. Rowlinson
  10. J. Phys. Chem. v.64 J. C. Davis, Jr.;K. S. Pitzer;C. N. R. Rao
  11. J. Amer. Chem. Soc. v.73 W. Welter, Jr.;K. S. Pitzer
  12. J. Chem. Phys. v.10 J. O. Halford
  13. J. Amer. Chem. Soc. v.77 W. Weltner, Jr.
  14. J. Chem. Phys. v.55 P. T. T. Wong;E. Whalley
  15. Acta Chem. Sand. v.24 A. Almenningen;O. Bastainsen;T. Motzfeldt
  16. J. Mol. Structure v.7 J. L. Derissen
  17. J. Amer. Chem. Soc. v.80 R. C. Millikan;K. S. Pitzer
  18. J. Chim. Phys. v.62 M. Haurie;A. Novak
  19. J. Chem. Phys. v.34 M. Falk;E. Whalley
  20. J. Chem. Phys. v.52 A. J. Tursi;E. R. Nixon
  21. Trans. Faraday Soc. v.47 J. S. Rowlinson
  22. Hydrogen Bonding D. Hadzi;W. H. Thompson(Ed.)
  23. Water, A Comprehensive Treatise v.1 C. N. R. Rao;F. Franks(Ed.)
  24. J. Chem. Phys. v.40 Y. P. Varshni;R. C. Shukla
  25. Rev. Modern Phys. v.34 D. Steele;E. R. Lippincott;J. T. Vanderslice
  26. Rev. Modern Phys. v.29 Y. P. Varshni
  27. J. Chem. Phys. v.26 E. R. Lippincott
  28. J. Chem. Phys. v.21 E. R. Lippincott
  29. J. Amer. Chem. Soc. v.94 P. A. Kollman
  30. J. Chem. Phys. v.59 M. J. T. Bowers;R. M. Pitzer
  31. Bull. Chem. Soc. Japan v.27 M. Tsubomura
  32. Research v.10 C. A. Coulson
  33. J. Chem. Phys. v.53 D. Hankins;J. W. Moskowitz;F. H. Stillinger
  34. Theoret. Chim. Acta v.21 G. H. F. Diercksen
  35. Biopolymers Y. K. Kang;M. S. Jhon
  36. Biochim. Biophys. Acta v.565 K. Kim;M. S. Jhon
  37. Biochim. Biophys. Acta v.474 D. Perahia;M. S. Jhon;B. Pullman
  38. J. Chem. Phys. v.45 I. N. Levine
  39. Arkiv Fysik v.8 C. A. Coulson;U. Danielson
  40. J. Chem. Phys. v.30 C. Reid
  41. J. Amer. Chem. Soc. v.61 E. R. Lippincott;R. Schroeder
  42. J. Phys. Chem. v.61 E. R. Lippincott;R. Schroeder
  43. J. Chem. Phys. v.23 E. R. Lippincott;R. Schroeder
  44. Chem. Rev. v.72 P. A. Kollman;L. C. Allen
  45. The Hydrogen Bond G. C. Pime tal;A. L. McClellan

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